Information card for entry 4302249

Structure parameters

• Formula: C8 H8 Cl2 N2 Ti
• Calculated formula: C8 H8 Cl2 N2 Ti
• SMILES: [Ti]12345(Cl)(Cl)([n]6n1ccc6)[cH]1[cH]2[cH]3[cH]4[cH]51
• Title of publication: Synthesis and Structural Analysis of Half-Titanocenes Containing η2-Pyrazolato Ligands, and Their Use in Catalysis for Ethylene Polymerization
• Authors of publication: Irfan Saeed; Shohei Katao; Kotohiro Nomura
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 5011 - 5020
• a: 7.2026 ± 0.0003 Å
• b: 12.0375 ± 0.0005 Å
• c: 23.2951 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2019.72 ± 0.14 ų
• Cell temperature: 193.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No